N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1,1-dioxo-1λ6-thiolane-3-carboxamide

• ChemBase ID: 553828
• Molecular Formular: C11H17N3O3S3
• Molecular Mass: 335.46598
• Monoisotopic Mass: 335.04320442
• SMILES: S1(=O)(=O)CC(C(=O)NCCCSc2sc(nn2)C)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C11H17N3O3S3/c1-8-13-14-11(19-8)18-5-2-4-12-10(15)9-3-6-20(16,17)7-9/h9H,2-7H2,1H3,(H,12,15)
• InChIKey: LFRFXXNYYAUHBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• IUPAC Traditional name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• Synonyms: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}tetrahydrothiophene-3-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.50192
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8269323
• LogD (pH = 7.4): -0.82692987
• Log P: -0.8269298
• Molar Refractivity: 81.7205 cm^3
• Polarizability: 31.628687 Å^3
• Polar Surface Area: 89.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.47
• LOG S: -2.56
• Polar Surface Area: 89.02 Å^2
• Rotatable Bonds: 6